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Chance qp.bats for new basis set usage
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@ -129,24 +129,19 @@ function run_FCI() {
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@test "init H2O VDZ pseudo" {
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@test "init H2O VDZ pseudo" {
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run_init h2o.xyz "-p -b vdz" h2o_pseudo.ezfio
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run_init h2o.xyz "-b 6-31g -p" h2o_pseudo.ezfio
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}
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}
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@test "SCF H2O VDZ pseudo" {
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@test "SCF H2O VDZ pseudo" {
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run_HF h2o_pseudo.ezfio -16.94878419417625
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run_HF h2o_pseudo.ezfio -16.83640423847896
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}
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}
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@test "FCI H2O VDZ pseudo" {
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@test "FCI H2O VDZ pseudo" {
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run_FCI h2o_pseudo.ezfio 2000 -17.1593408979096 -17.1699581040506
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run_FCI h2o_pseudo.ezfio 2000 -16.9735668007886 -16.9746915941369
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}
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}
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@test "gamess convert HBO.out" {
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@test "gamess convert HBO.out" {
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cp ${QP_ROOT}/tests/input/HBO.out .
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cp ${QP_ROOT}/tests/input/HBO.out .
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qp_convert_output_to_ezfio.py HBO.out
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qp_convert_output_to_ezfio.py HBO.out
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